forgot pair table change
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@ -534,10 +534,11 @@ from lammps import lammps :pre
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These are the methods defined by the lammps module. If you look at
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the files src/library.cpp and src/library.h you will see that they
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correspond one-to-one with calls you can make to the LAMMPS library
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from a C++ or C or Fortran program.
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from a C++ or C or Fortran program, and which are described in
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"Section 6.19"_Section_howto.html#howto_19 of the manual.
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lmp = lammps() # create a LAMMPS object using the default liblammps.so library
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4 optional args are allowed: name, cmdargs, ptr, comm
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# 4 optional args are allowed: name, cmdargs, ptr, comm
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lmp = lammps(ptr=lmpptr) # use lmpptr as previously created LAMMPS object
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lmp = lammps(comm=split) # create a LAMMPS object with a custom communicator, requires mpi4py 2.0.0 or later
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lmp = lammps(name="g++") # create a LAMMPS object using the liblammps_g++.so library
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@ -549,6 +550,7 @@ version = lmp.version() # return the numerical version id, e.g. LAMMPS 2 Sep 20
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lmp.file(file) # run an entire input script, file = "in.lj"
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lmp.command(cmd) # invoke a single LAMMPS command, cmd = "run 100" :pre
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lmp.commands_list(cmdlist) # invoke commands in cmdlist
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xlo = lmp.extract_global(name,type) # extract a global quantity
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# name = "boxxlo", "nlocal", etc
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@ -580,6 +582,8 @@ var = lmp.extract_variable(name,group,flag) # extract value(s) from a variable
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# 1 = atom-style variable :pre
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flag = lmp.set_variable(name,value) # set existing named string-style variable to value, flag = 0 if successful
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value = lmp.get_thermo(name) # return current value of a thermo keyword
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natoms = lmp.get_natoms() # total # of atoms as int
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data = lmp.gather_atoms(name,type,count) # return atom attribute of all atoms gathered into data, ordered by atom ID
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# name = "x", "charge", "type", etc
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@ -599,9 +603,10 @@ create an instance of LAMMPS, wrapped in a Python class by the lammps
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Python module, and return an instance of the Python class as lmp. It
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is used to make all subequent calls to the LAMMPS library.
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Additional arguments can be used to tell Python the name of the shared
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library to load or to pass arguments to the LAMMPS instance, the same
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as if LAMMPS were launched from a command-line prompt.
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Additional arguments to lammps() can be used to tell Python the name
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of the shared library to load or to pass arguments to the LAMMPS
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instance, the same as if LAMMPS were launched from a command-line
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prompt.
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If the ptr argument is set like this:
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